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2-[(3S,10S,13R)-13-methyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2e442417-575f-4180-8fad-d69506197935
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2-[(3S,10S,13R)-13-methyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O6S/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(34-35(31,32)33)12-15-28(20,17-26(29)30)25(22)13-14-27(23,24)4/h6,8,19,21-25H,5,7,9-17H2,1-4H3,(H,29,30)(H,31,32,33)/t19-,21+,22?,23?,24?,25?,27-,28-/m1/s1
InChI Key KVKIIZSWPQUYDA-UCGKVZFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6S
Molecular Weight 508.70 g/mol
Exact Mass 508.28586029 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(3S,10S,13R)-13-methyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9663 96.63%
Caco-2 - 0.7438 74.38%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5233 52.33%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.8952 89.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.6627 66.27%
P-glycoprotein substrate + 0.5083 50.83%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.8974 89.74%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.7785 77.85%
CYP2D6 inhibition - 0.8653 86.53%
CYP1A2 inhibition - 0.8000 80.00%
CYP2C8 inhibition - 0.5678 56.78%
CYP inhibitory promiscuity - 0.7139 71.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9536 95.36%
Skin irritation - 0.7174 71.74%
Skin corrosion - 0.8289 82.89%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3779 37.79%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5345 53.45%
skin sensitisation - 0.7904 79.04%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9122 91.22%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding - 0.5142 51.42%
Glucocorticoid receptor binding + 0.8624 86.24%
Aromatase binding + 0.7310 73.10%
PPAR gamma + 0.5778 57.78%
Honey bee toxicity - 0.7371 73.71%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.00% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 92.99% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 92.75% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.22% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.15% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.36% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.11% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.74% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.68% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.43% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.19% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.70% 94.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.89% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.08% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.37% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.33% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 83.10% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.93% 96.90%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163185407
LOTUS LTS0145573
wikiData Q105146572